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Project description
bbprepared
A general toolkit for working with building blocks for construction of larger molecules.
The library is built off of stk
, which comes with the pip install.
Installation
bbprepared
is a pip
installable library:
$ pip install bbprepared
The code can be also installed following these steps:
-
clone
bbprepared
from here -
Create a
conda
ormamba
environment:
$ mamba create -n NAME python=3.11
- Activate the environment:
$ conda activate NAME
- From
bbprepared
directory, install pip environment:
$ pip install .
or for development,
$ pip install -e .
Usage
- To be completed, but see tests for examples.
Acknowledgements
This work is a mixture of codes developed throughout my postdoc in the Jelfs Group, and the Pavan Group, and during my time as a developer of stk
and stko
with Lukas Turcani.
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